Mass: 18.015 Da / Num. of mol.: 531 / Source method: isolated from a natural source / Formula: H2O
Sequence details
SER221MET VAL223PHE TYR359ALA MUTATIONS
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Experimental details
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Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
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Sample preparation
Crystal
Density Matthews: 2.54 Å3/Da / Density % sol: 52 % / Description: NONE
Crystal grow
pH: 8.5 Details: 1 MICROLITRE 10 MG ML-1 HMS VARIANT, PREINCUBATED WITH 1.25 MM COCL2 AND 2.5 MM R-MANDELATE) PLUS 1 MICROLITRE MOTHER LIQUOR. THE BEST CRYSTALS WERE ROUTINELY OBTAINED IN CRYSTAL DROPS ...Details: 1 MICROLITRE 10 MG ML-1 HMS VARIANT, PREINCUBATED WITH 1.25 MM COCL2 AND 2.5 MM R-MANDELATE) PLUS 1 MICROLITRE MOTHER LIQUOR. THE BEST CRYSTALS WERE ROUTINELY OBTAINED IN CRYSTAL DROPS CONTAINING 0.05 M TRIS/CL PH 9.0, 0.1 M MGCL2, 7.5% (W/V) PEG 4K AND 2.5% (V/V) 2-METHYL-1,4-PENTANEDIOL.
Resolution: 1.95→54.95 Å / Cor.coef. Fo:Fc: 0.96 / Cor.coef. Fo:Fc free: 0.945 / SU B: 3.268 / SU ML: 0.094 / Cross valid method: THROUGHOUT / ESU R: 0.14 / ESU R Free: 0.134 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.21504
3049
5.1 %
RANDOM
Rwork
0.17505
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obs
0.17711
57014
99.97 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK